2-chloro-4-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzoic acid

C12H14ClNO3 — CID 115455535

IUPAC2-chloro-4-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzoic acid
SMILESO=C(O)c1ccc(NCC2(CO)CC2)cc1Cl
InChIInChI=1S/C12H14ClNO3/c13-10-5-8(1-2-9(10)11(16)17)14-6-12(7-15)3-4-12/h1-2,5,14-15H,3-4,6-7H2,(H,16,17)
InChIKeySMASUXUTCVOYRN-UHFFFAOYSA-N
MW255.70 g/mol
LogP2.22
Rot. Bonds5

About 2-chloro-4-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzoic acid

2-chloro-4-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzoic acid (PubChem CID 115455535) has the molecular formula C12H14ClNO3 and a molecular weight of 255.70 g/mol. Its IUPAC name is 2-chloro-4-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzoic acid
PubChem CID115455535
Molecular FormulaC12H14ClNO3
Molecular Weight255.70 g/mol
Exact Mass255.07
IUPAC Name2-chloro-4-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzoic acid
SMILESO=C(O)c1ccc(NCC2(CO)CC2)cc1Cl
InChIInChI=1S/C12H14ClNO3/c13-10-5-8(1-2-9(10)11(16)17)14-6-12(7-15)3-4-12/h1-2,5,14-15H,3-4,6-7H2,(H,16,17)
InChIKeySMASUXUTCVOYRN-UHFFFAOYSA-N
XLogP2.22
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[1-(hydroxymethyl)cyclopropyl]methylamino]-2-methylbenzoic acid
CID 115455537
2-chloro-4-[(1-methylcyclopentyl)methylamino]benzoic acid
CID 63830913
2-chloro-4-(prop-2-enylamino)benzoic acid
CID 62945583
3-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzoic acid
CID 102823238
[1-[(3-chloro-4-ethoxyanilino)methyl]cyclopropyl]methanol
CID 115243228
4-bromo-2-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzoic acid
CID 114907469
2-chloro-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]benzoic acid
CID 114009467
3-[[1-(hydroxymethyl)cyclopentyl]methylamino]benzoic acid
CID 102823234
2-chloro-4-[(4-hydroxycyclohexyl)methylamino]benzoic acid
CID 106137645
2-chloro-4-(pyridin-4-ylmethylamino)benzoic acid
CID 17058958
[1-[(3-aminoanilino)methyl]cyclopropyl]methanol
CID 115454159
[1-[(4-chloro-3-methoxyanilino)methyl]cyclohexyl]methanol
CID 107620978

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzoic acid?
The IUPAC name of 2-chloro-4-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzoic acid (CID 115455535) is 2-chloro-4-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzoic acid.
What is the SMILES notation for 2-chloro-4-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzoic acid?
The canonical SMILES for 2-chloro-4-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzoic acid is O=C(O)c1ccc(NCC2(CO)CC2)cc1Cl.
What is the InChIKey of 2-chloro-4-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzoic acid?
The InChIKey is SMASUXUTCVOYRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3/c13-10-5-8(1-2-9(10)11(16)17)14-6-12(7-15)3-4-12/h1-2,5,14-15H,3-4,6-7H2,(H,16,17).
What are the key properties of 2-chloro-4-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzoic acid?
2-chloro-4-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzoic acid has a molecular weight of 255.70 g/mol, XLogP of 2.22, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzoic acid is sourced from PubChem (CID 115455535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).